1-pentyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole

C27H35N5O2 — CID 11952168

IUPAC1-pentyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
SMILESCCCCCn1ccc2c(CCC)c(OCCCCOc3ccc(-c4nn[nH]n4)cc3)ccc21
InChIInChI=1S/C27H35N5O2/c1-3-5-6-17-32-18-16-23-24(9-4-2)26(15-14-25(23)32)34-20-8-7-19-33-22-12-10-21(11-13-22)27-28-30-31-29-27/h10-16,18H,3-9,17,19-20H2,1-2H3,(H,28,29,30,31)
InChIKeyOSUMKVKUCDSNSW-UHFFFAOYSA-N
MW461.61 g/mol
LogP6.20
Rot. Bonds14

About 1-pentyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole

1-pentyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole (PubChem CID 11952168) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-pentyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole.

Molecular Properties

Compound Name1-pentyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
PubChem CID11952168
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name1-pentyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
SMILESCCCCCn1ccc2c(CCC)c(OCCCCOc3ccc(-c4nn[nH]n4)cc3)ccc21
InChIInChI=1S/C27H35N5O2/c1-3-5-6-17-32-18-16-23-24(9-4-2)26(15-14-25(23)32)34-20-8-7-19-33-22-12-10-21(11-13-22)27-28-30-31-29-27/h10-16,18H,3-9,17,19-20H2,1-2H3,(H,28,29,30,31)
InChIKeyOSUMKVKUCDSNSW-UHFFFAOYSA-N
XLogP6.20
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The IUPAC name of 1-pentyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole (CID 11952168) is 1-pentyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole.
What is the SMILES notation for 1-pentyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The canonical SMILES for 1-pentyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole is CCCCCn1ccc2c(CCC)c(OCCCCOc3ccc(-c4nn[nH]n4)cc3)ccc21.
What is the InChIKey of 1-pentyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The InChIKey is OSUMKVKUCDSNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-3-5-6-17-32-18-16-23-24(9-4-2)26(15-14-25(23)32)34-20-8-7-19-33-22-12-10-21(11-13-22)27-28-30-31-29-27/h10-16,18H,3-9,17,19-20H2,1-2H3,(H,28,29,30,31).
What are the key properties of 1-pentyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
1-pentyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole has a molecular weight of 461.61 g/mol, XLogP of 6.20, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole is sourced from PubChem (CID 11952168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).